LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0499946 4.0499946 4.0499946 Created orthogonal box = (0.0000000 -80.185802 0.0000000) to (49.103575 80.185802 9.9204202) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6786447 5.7275573 6.6136135 Created 2352 atoms using lattice units in orthogonal box = (0.0000000 -80.185802 0.0000000) to (49.103575 80.185802 9.9204202) create_atoms CPU = 0.004 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6786447 5.7275573 6.6136135 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -80.185802 0.0000000) to (49.103575 80.185802 9.9204202) create_atoms CPU = 0.003 seconds 2358 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOxlbze/AlCu.adp with DATE: 2011-06-20 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 12 39 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 6 atoms, new total = 4704 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_667696763561_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 15.85 | 15.85 | 15.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15660.293 0 -15660.293 2807.4978 95 0 -15775.164 0 -15775.164 2679.4007 Loop time of 7.29903 on 1 procs for 95 steps with 4704 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15660.2926203886 -15775.1486325343 -15775.1640739651 Force two-norm initial, final = 45.737329 0.30345544 Force max component initial, final = 5.5534554 0.034817756 Final line search alpha, max atom move = 1.0000000 0.034817756 Iterations, force evaluations = 95 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1824 | 7.1824 | 7.1824 | 0.0 | 98.40 Neigh | 0.04055 | 0.04055 | 0.04055 | 0.0 | 0.56 Comm | 0.032187 | 0.032187 | 0.032187 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04386 | | | 0.60 Nlocal: 4704.00 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13765.0 ave 13765 max 13765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328080.0 ave 328080 max 328080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328080 Ave neighs/atom = 69.744898 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.85 | 15.85 | 15.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -15775.164 0 -15775.164 2679.4007 78121.514 101 0 -15775.758 0 -15775.758 87.085826 78376.021 Loop time of 0.324581 on 1 procs for 6 steps with 4704 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15775.1640739651 -15775.7560708141 -15775.7575371752 Force two-norm initial, final = 269.82052 7.8624554 Force max component initial, final = 248.92910 6.4480417 Final line search alpha, max atom move = 0.00015387337 0.00099218187 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31722 | 0.31722 | 0.31722 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094248 | 0.00094248 | 0.00094248 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006422 | | | 1.98 Nlocal: 4704.00 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13702.0 ave 13702 max 13702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328524.0 ave 328524 max 328524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328524 Ave neighs/atom = 69.839286 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.73 | 14.73 | 14.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15775.758 0 -15775.758 87.085826 Loop time of 2.178e-06 on 1 procs for 0 steps with 4704 atoms 183.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.178e-06 | | |100.00 Nlocal: 4704.00 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13702.0 ave 13702 max 13702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328218.0 ave 328218 max 328218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328218 Ave neighs/atom = 69.774235 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.73 | 14.73 | 14.73 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -15775.758 -15775.758 49.080384 161.19853 9.906362 87.085826 87.085826 58.158544 132.49167 70.607265 2.5608525 2278.5268 Loop time of 2.434e-06 on 1 procs for 0 steps with 4704 atoms 246.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.434e-06 | | |100.00 Nlocal: 4704.00 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13702.0 ave 13702 max 13702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328218.0 ave 328218 max 328218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656436.0 ave 656436 max 656436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656436 Ave neighs/atom = 139.54847 Neighbor list builds = 0 Dangerous builds = 0 4704 -15775.7575344101 eV 2.56085254945037 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08